CID 58450214

C7H7NO2 — CID 58450214

IUPAC—
SMILES[CH]OCc1ccc[n+]([O-])c1
InChIInChI=1S/C7H7NO2/c1-10-6-7-3-2-4-8(9)5-7/h1-5H,6H2
InChIKeyCKVSOHGBBAAXLZ-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.51
Rot. Bonds2

About CID 58450214

CID 58450214 (PubChem CID 58450214) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol.

Molecular Properties

Compound NameCID 58450214
PubChem CID58450214
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name—
SMILES[CH]OCc1ccc[n+]([O-])c1
InChIInChI=1S/C7H7NO2/c1-10-6-7-3-2-4-8(9)5-7/h1-5H,6H2
InChIKeyCKVSOHGBBAAXLZ-UHFFFAOYSA-N
XLogP0.51
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58450214?
The IUPAC name of CID 58450214 (CID 58450214) is not available.
What is the SMILES notation for CID 58450214?
The canonical SMILES for CID 58450214 is [CH]OCc1ccc[n+]([O-])c1.
What is the InChIKey of CID 58450214?
The InChIKey is CKVSOHGBBAAXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-10-6-7-3-2-4-8(9)5-7/h1-5H,6H2.
What are the key properties of CID 58450214?
CID 58450214 has a molecular weight of 137.14 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58450214 is sourced from PubChem (CID 58450214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).